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Effect of electron-donating groups on the electrochemical and optical properties of indoline substituents as hole transport materials: A computational study
摘要： The e?ect of electron-donating property of the groups attached to the indoline substituents with two di?erent low-cost cores (tetraazafulvalene and pyrene) as new hole transport materials (HTMs) was studied on their electrochemical and optical behaviors. The calculations were carried out based on the theoretical approaches including density functional theory (DFT), time-dependent density functional theory (TD-DFT), and Marcus theory. Some important parameters, such as hole mobility, solubility and stability, absorption and emission spectra, Stokes shift, and HOMO/LUMO energies and distributions were obtained and discussed. It was found that the HOMO of all the designed structures is distributed more widely than their LUMO. The results showed that the maximum absorption band of the designed HTMs is red shifted as the electron-donating ability increases. It is also predicted that TAF/indoline-OMe and Py/indoline-NH2 with the hole mobility of 2.90 × 10?3 and 1.51 × 10?3 cm2 V?1 s?1, respectively give higher ?ll factor and short-circuit current density of the device.
关键词： Hole transporting materials,Perovskite solar cells,Di?erent electron-donating groups,Indoline substituents,DFT/TD-DFT,Cost e?ective
更新于2025-09-23 15:22:29
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Nona??Conjugated Polymer Based on Polyethylene Backbone as Dopanta??Free Holea??Transporting Material for Efficient and Stable Inverted Quasia??2D Perovskite Solar Cells
摘要： Novel non-conjugated polymer based on polyethylene backbone, PVCz-OMeTPA with suitable energy levels, good hole mobility as well as excellent film-forming ability assisting the formation of high-quality perovskite films, is developed as efficient dopant-free hole-transporting materials (HTMs) for inverted quasi-2D perovskite solar cells (PSCs). Quasi-2D PSCs using ultra-thin, dopant-free PVCz-OMeTPA as HTM exhibited excellent power conversion efficiency of 17.22% and long-term environmental stability.
关键词： low-cost,quasi-2D perovskite solar cells,main-chain non-conjugated polymer,dopant-free hole-transporting materials
更新于2025-09-23 15:21:01
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Decoupling Contributions of Chargea??Transport Interlayers to Lighta??Induced Degradation of pa??ia??n Perovskite Solar Cells
摘要： Perovskite solar cells (PSCs) have demonstrated impressive performance, while their operation stability still requires substantial improvements before this technology can be successfully commercialized. There is a growing evidence that stability of PSCs is strongly dependent on the interface chemistry between the absorber films and adjacent charge transport layers, while the exact mechanistic pathways remain poorly understood. Here we present a systematic approach for decoupling the degradation effects induced by the top electron transport layer (ETL) of the fullerene derivative PC61BM and various bottom hole-transport layer (HTL) materials assembled in p-i-n perovskite solar cells configurations. We show that chemical interaction of MAPbI3 absorber with PC61BM most aggressively affects the operation stability of solar cells. However, washing away the degraded fullerene derivative and depositing fresh ETL leads to restoration of the initial photovoltaic performance when bottom perovskite/HTL interface is not degraded. Following this approach and refreshing ETL after light soaking of the samples and before completing the solar cell architectures, we were able to compare the photostability of stacks with various HTLs. It has been shown that PEDOT:PSS and NiOx induce significant degradation of the adjacent perovskite layer under light exposure, while PTAA provides the most stable perovskite/HTL interface. ToF-SIMS analysis of fresh and aged samples allowed us to identify chemical origins of the interactions between MAPbI3 and HTLs. The proposed research methodology and the revealed degradation pathways should facilitate future development of efficient and stable perovskite solar cells.
关键词： hole transporting materials,perovskite solar cells,TOF-SIMS,stability,interfacial degradation
更新于2025-09-23 15:21:01
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Dopant-free hole transporting materials with supramolecular interactions and reverse diffusion for efficient and modular p-i-n perovskite solar cells
摘要： The rational design of dopant-free organic hole-transporting layer (HTL) materials is still a challenge for realizing high-efficient and stable p-i-n planar perovskite solar cells (pero-SCs). Here, we synthesized two π-conjugated small-molecule HTL materials through tailoring the backbone and conjugated side chain to carefully control molecular conformation. The resultant BDT-TPA-sTh containing a planar fused benzo[1,2-b:4,5-b′]dithiophene (BDT) core and a conjugated thiophene side chain showed the planar conformation. X-ray crystallography showed a favorable stacking model in solid states under the parallel-displaced π-π and additional S-π weak-bond supramolecular interactions, thus achieving an obviously increased hole mobility without dopants. As an HTL material in p-i-n planar pero-SCs, the marginal solubility of BDT-TPA-sTh enabled inverse diffusion into the perovskite precursor solution for assisting the subsequent perovskite film growth and passivating the uncoordinated Pb2+ ion defects. As a result, the planar p-i-n pero-SCs exhibited a champion power conversion efficiency (PCE) of 20.5% and enhanced moisture stability. Importantly, the BDT-TPA-sTh HTL material also showed weak thickness-photovoltaic dependence, and the pero-SCs with blade-coated BDT-TPA-sTh as a HTL achieved a 15.30% PCE for the 1-cm2 modularized device. This HTL material design strategy is expected to pave the way toward high-performance, dopant-free and printing large-area planar p-i-n pero-SCs.
关键词： hole-transporting materials,p-i-n planar perovskite solar cells,reverse diffusion,supramolecular interactions
更新于2025-09-23 15:21:01
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Organic Ionic Plastic Crystals as Hole Transporting Layer for Stable and Efficient Perovskite Solar Cells
摘要： Organic ionic plastic crystals (OIPCs) are synthesized through a simple metal-free, cost-effective approach. The strategized synchronization of electron-rich phenoxazine with benzimidazolium iodide (OIPC-I) and bromide (OIPC-Br) salts lead to enhanced hole mobility and conductivity of OIPCs which is suitable for an efficient alternative to conventional organic hole transporting materials (HTMs) for stable perovskite solar cells (PSCs). The fabricated PSCs with OIPC-I as hole transporting layer yielded a power conversion efficiency of 15.0% and 18.1% without and with additive (Li salt) respectively, which are comparable with spiro-OMeTAD based devices prepared under similar conditions. Furthermore, the PSCs with OIPCs show good stability compared to the spiro-OMeTAD with or without additives. Here, first time benzimidazolium-based OIPCs have been used as an alternative organic HTM for perovskite solar cells, which opens a window for the design of effective OIPCs for highly efficient PSCs with long-term stability.
关键词： perovskite solar cells,organic ionic plastic crystals,phenoxazine donor,hole transporting materials
更新于2025-09-23 15:21:01
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Achieving over 21% Efficiency in Inverted Perovskite Solar Cells by Fluorinating a Dopant-Free Hole Transporting Material
摘要： Hole transporting materials (HTMs) play a critical role in ameliorating performance of perovskite solar cells (PSCs). Dedicated HTMs can not only improve the hole extraction and efficiency but also the stability. Herein, PFDT-COOH and fluorinated derivative, PFDT-2F-COOH were introduced as dopant-free HTMs for inverted PSCs. Compared to PFDT-COOH, PFDT-2F-COOH exhibits a deeper the highest occupied molecular orbital (HOMO) level, a higher work function on indium-tin oxide electrode, and an elevated built-in potential in the device. The PFDT-COOH device based on FA1-xMAxPbI3 mixed-cation perovskite exhibits a champion power conversion efficiency (PCE) of 20.64%, while PFDT-2F-COOH device exhibits a champion PCE of 21.68%, which is touching the highest value (21.7%) attained in inverted single-junction PSCs. The elevated efficiency is attributed to reduction of carrier recombination and enhancemnt of carrier extraction via fluorinated strategy. In addition, the two devices also show excellent operational and thermal stabilities. Therefore, our work offers a feasible strategy for high efficiency and stable inverted PSCs.
关键词： hole transporting materials,efficiency,dopant-free,stability,perovskite solar cells,fluorination
更新于2025-09-23 15:19:57
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Molecular engineering of highly efficient dopant-free spiro-type hole transporting materials for perovskite solar cells
摘要： Up to now, the most efficient perovskite solar cells (PSCs) typically utilize Spiro-OMeTAD as hole transporting materials (HTMs). The unique “spiro” structure offers appropriate energy levels for hole transfer and high thermal stability with suppressed aggregation. However, the pristine Spiro-OMeTAD requires additional oxidizing dopants to work efficiently due to its low hole mobility. To retain the advantages of spiral structure and overcome its shortcomings, we demonstrate the design of three dopant-free HTMs with spiral structure by molecular engineering, in which three groups with different conjugated lengths, namely benzene, naphthalene and anthracene, are inserted between spiral core and electron donor. These designed molecules, Y-1~Y-3, are initially identified with quantum chemical calculations based on the mother molecule X59 and then are obtained by easy synthetic routes. Our studies show that the intramolecular charge transfer (ICT) states are formed in the designed molecules due to the introduction of conjugated groups, which produces a self-doping effect without the need to add any external dopant. The best-performing PSCs using the dopant-free Y-1 as HTM achieves a champion power conversion efficiency (PCE) of 16.29% under one sun illumination, which is higher than that of devices with X59 as dopant-free HTMs (14.64%). The present work provides an effective strategy for designing, synthesizing of highly efficient and stable dopant-free HTMs.
关键词： Perovskites solar cells,Dopant-free,Hole-transporting materials,Quantum chemical calculations,Spiral structure
更新于2025-09-23 15:19:57
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Perovskite Solar Cells: A Porous Graphitic Carbon based Hole Transporter/Counter Electrode Material Extracted from an Invasive Plant Species Eichhornia Crassipes
摘要： perovskite solar cells (pScs) composed of organic polymer-based hole-transporting materials (HtMs) are considered to be an important strategy in improving the device performance, to compete with conventional solar cells. Yet the use of such expensive and unstable HTMs, together with hygroscopic perovskite structure remains a concern – an arguable aspect for the prospect of onsite photovoltaic (PV) application. Herein, we have demonstrated the sustainable fabrication of efficient and air-stable PSCs composed of an invasive plant (Eichhornia crassipes) extracted porous graphitic carbon (ec-Gc) which plays a dual role as HTM/counter electrode. The changes in annealing temperature (~450 °C, ~850 °C and ~1000 °C) while extracting the EC-GC, made a significant impact on the degree of graphitization - a remarkable criterion in determining the device performance. Hence, the fabricated champion device-1c: Glass/fto/c-tio2/mp-tio2/cH3nH3pbi3?xclx/EC-GC10@CH3nH3pbi3?x clx/EC-GC10) exhibited a PCE of 8.52%. Surprisingly, the introduced EC-GC10 encapsulated perovskite interfacial layer at the perovskite/HtM interface helps in overcoming the moisture degradation of the hygroscopic perovskite layer in which the same champion device-1c evinced better air stability retaining its efficiency ~94.40% for 1000 hours. We believe that this present work on invasive plant extracted carbon playing a dual role, together as an interfacial layer may pave the way towards a reliable perovskite photovoltaic device at low-cost.
关键词： Eichhornia crassipes,hole-transporting materials,porous graphitic carbon,perovskite solar cells,device stability
更新于2025-09-23 15:19:57
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Performance analysis of MAPbI3 based perovskite solar cells employing diverse charge selective contacts: Simulation study
摘要： The rapid development in the field of organo-metal halide perovskite solar cells (PSCs) has led to the report of power conversion efficiency of > 25%. However, their large-scale deployment and possible commercialization endeavor are currently limited due to the presence of high-temperature processed electron transport material (ETM) such as TiO2 and the expensive hole transport material (HTM) in the state-of-the-art devices. By employing Solar Cell Capacitance Simulator (SCAPS)-1D, we attempted to propose low cost charge selective materials as ETM and HTM, which can deliver high photovoltaic performance. For this, the evaluation of TiO2, ZnO and SnO2 as ETMs was validated. Besides this, the role of thickness of ETMs was also investigated in a PSCs using CH3NH3PbI3 as light harvester and Spiro-OMeTAD as HTM. Our simulation results suggests that 90 nm of SnO2 layer outperforms as ETM for device fabrication. Furthermore, in our pursuit to avoid the usage of Spiro-OMeTAD, different organic and inorganic HTMs (P3HT, CuSbS2, Cu2O, CuSCN) have been investigated, and specifically the HTM thickness was optimized for high performance. We have found that by using the configuration of FTO/SnO2 (90 nm)/MAPbI3/CuSCN (100 nm)/Au a PCE of 26.74% with a Voc of 1180 mV can be acheived. The role of metal cathode work function was also studied to replace the expensive gold (Au) electrode.
关键词： Charge selective contacts,Hole transporting materials,Solar cells,Electron transporting materials,Perovskite
更新于2025-09-19 17:13:59
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Fused tetraphenylethylene-triphenylamine for efficient hole transporting materials in perovskite solar cells
摘要： Fused tetraphenylethylene-based hole transporting material shows higher power conversion efficiency and better stability compared with that of non-fused counterpart, and former molecule even outperforms the conventional spiro-OMeTAD.
关键词： power conversion efficiency,perovskite solar cells,hole transporting materials,tetraphenylethylene,triphenylamine
更新于2025-09-19 17:13:59